General Information of the Compound
| Compound ID |
CP0867563
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| Compound Name |
(+/-)-N-(1-(1-methylpyrrolidin-3-yl)-2,3,4,5-tetrahydro-1H-benzo[b]azepin-7-yl)thiophene-2-carboximidamide dihydrochloride
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| Structure |
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| Formula |
C20H28Cl2N4S
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| Molecular Weight |
427.445
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| Canonical SMILES |
CN1CCC(N2CCCCc3cc(NC(=N)c4cccs4)ccc32)C1.Cl.Cl
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| InChI |
InChI=1S/C20H26N4S.2ClH/c1-23-11-9-17(14-23)24-10-3-2-5-15-13-16(7-8-18(15)24)22-20(21)19-6-4-12-25-19;;/h4,6-8,12-13,17H,2-3,5,9-11,14H2,1H3,(H2,21,22);2*1H
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| InChIKey |
VSJXVDDZYSCVFC-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01406, Nitric oxide synthase 1
Protein ID: PT01856, Nitric oxide synthase 3
Protein ID: PT01472, Nitric oxide synthase, inducible